Task 38661749

Name test_807-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND1036_0
Workunit 31605138
Created 24 Oct 2026, 16:14:11 UTC
Sent 24 Oct 2026, 17:48:06 UTC
Report deadline 29 Oct 2026, 17:48:06 UTC
Received 24 Oct 2026, 23:32:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 599144
Run time 5 hours 42 min 50 sec
CPU time 4 hours 58 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.39 MB
Peak swap size 6.88 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:53:05 (28456): wrapper (7.9.26016): starting
13:53:05 (28456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:53:10 (28456): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:53:10 (28456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\15\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\15\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:31:23 (28456): C:/Windows/system32/cmd.exe exited; CPU time 17916.562500
19:31:23 (28456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 349924789 bytes.
Dumping objects ->
{3835443} normal block at 0x00000235E7EED3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835432} normal block at 0x00000235E7EED2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x00000235E62B55B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835410} normal block at 0x00000235E62B5380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835399} normal block at 0x00000235E62B5540, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835368} normal block at 0x00000235E7F38370, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835355} normal block at 0x00000235E62AEC20, 8 bytes long.
 Data: <  &#204;&#231;5   > 00 00 CC E7 35 02 00 00 
{3833969} normal block at 0x00000235E62AE9F0, 8 bytes long.
 Data: <&#192;&#223;)&#230;5   > C0 DF 29 E6 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000235E62A6A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000235E62A77C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000235E62B6BA0, 16 bytes long.
 Data: < r+&#230;5           > 08 72 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000235E62B5FC0, 16 bytes long.
 Data: <&#224;q+&#230;5           > E0 71 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000235E62B16F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000235E62B64C0, 16 bytes long.
 Data: <&#184;q+&#230;5           > B8 71 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000235E62B6240, 16 bytes long.
 Data: < q+&#230;5           > 90 71 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000235E62B6E20, 16 bytes long.
 Data: <hq+&#230;5           > 68 71 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000235E62B6B50, 16 bytes long.
 Data: <@q+&#230;5           > 40 71 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000235E62B5700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000235E62B6B00, 16 bytes long.
 Data: <8 +&#230;5           > 38 07 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000235E62B1690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000235E62B6DD0, 16 bytes long.
 Data: <  +&#230;5           > 10 07 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235E62B6920, 16 bytes long.
 Data: <&#232; +&#230;5           > E8 06 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000235E62B6D80, 16 bytes long.
 Data: <&#192; +&#230;5           > C0 06 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000235E62B5F20, 16 bytes long.
 Data: <  +&#230;5           > 98 06 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000235E62B6E70, 16 bytes long.
 Data: <p +&#230;5           > 70 06 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000235E62B6AB0, 16 bytes long.
 Data: <H +&#230;5           > 48 06 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000235E62B07F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000235E62B61F0, 16 bytes long.
 Data: <  +&#230;5           > 20 06 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235E62B0620, 320 bytes long.
 Data: <&#240;a+&#230;5   &#240; +&#230;5   > F0 61 2B E6 35 02 00 00 F0 07 2B E6 35 02 00 00 
{280} normal block at 0x00000235E62B6740, 16 bytes long.
 Data: < q+&#230;5           > 20 71 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000235E62B6A60, 16 bytes long.
 Data: <&#248;p+&#230;5           > F8 70 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235E62B14B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000235E62B6010, 16 bytes long.
 Data: <&#208;p+&#230;5           > D0 70 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000235E62B1570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000235E62B6420, 16 bytes long.
 Data: < p+&#230;5           > 18 70 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000235E62B6D30, 16 bytes long.
 Data: <&#240;o+&#230;5           > F0 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235E62B61A0, 16 bytes long.
 Data: <&#200;o+&#230;5           > C8 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000235E62B6150, 16 bytes long.
 Data: <&#160;o+&#230;5           > A0 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000235E62B66F0, 16 bytes long.
 Data: <xo+&#230;5           > 78 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000235E62B5F70, 16 bytes long.
 Data: <Po+&#230;5           > 50 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235E62B6BF0, 16 bytes long.
 Data: <pW+&#230;5           > 70 57 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000235E62B5770, 40 bytes long.
 Data: <&#240;k+&#230;5   p&#131;&#243;&#231;5   > F0 6B 2B E6 35 02 00 00 70 83 F3 E7 35 02 00 00 
{266} normal block at 0x00000235E62B6470, 16 bytes long.
 Data: <0o+&#230;5           > 30 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000235E62B6100, 16 bytes long.
 Data: < o+&#230;5           > 08 6F 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000235E62B0C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000235E62B6C40, 16 bytes long.
 Data: <&#224;n+&#230;5           > E0 6E 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235E62B6EE0, 992 bytes long.
 Data: <@l+&#230;5   p +&#230;5   > 40 6C 2B E6 35 02 00 00 70 0C 2B E6 35 02 00 00 
{98} normal block at 0x00000235E62B13F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000235E62AF0D0, 16 bytes long.
 Data: <&#240;S+&#230;5           > F0 53 2B E6 35 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000235E62B53F0, 40 bytes long.
 Data: <&#208;&#240;*&#230;5   &#240; +&#230;5   > D0 F0 2A E6 35 02 00 00 F0 13 2B E6 35 02 00 00 
{75} normal block at 0x00000235E62AE9A0, 16 bytes long.
 Data: < &#234;&#202;&#237;&#246;           > 80 EA CA ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000235E62AF260, 16 bytes long.
 Data: <@&#233;&#202;&#237;&#246;           > 40 E9 CA ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000235E62AF1C0, 16 bytes long.
 Data: <&#248;W&#199;&#237;&#246;           > F8 57 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000235E62AF080, 16 bytes long.
 Data: <&#216;W&#199;&#237;&#246;           > D8 57 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000235E62AEF90, 16 bytes long.
 Data: <P &#199;&#237;&#246;           > 50 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000235E62AEFE0, 16 bytes long.
 Data: <0 &#199;&#237;&#246;           > 30 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000235E62AF210, 16 bytes long.
 Data: <&#224; &#199;&#237;&#246;           > E0 02 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000235E62AEE00, 16 bytes long.
 Data: <  &#199;&#237;&#246;           > 10 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000235E62AF5D0, 16 bytes long.
 Data: <p &#199;&#237;&#246;           > 70 04 C7 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000235E62AE950, 16 bytes long.
 Data: < &#192;&#197;&#237;&#246;           > 18 C0 C5 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra